1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid

C14H9N3O5 — CID 22112759

IUPAC1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(C(=O)O)cc2)c(=O)c1C#N
InChIInChI=1S/C14H9N3O5/c1-7-10(6-15)12(18)17(16-11(7)14(21)22)9-4-2-8(3-5-9)13(19)20/h2-5H,1H3,(H,19,20)(H,21,22)
InChIKeyUWIJVUSMQUHDEN-UHFFFAOYSA-N
MW299.24 g/mol
LogP0.81
Rot. Bonds3

About 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid

1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 22112759) has the molecular formula C14H9N3O5 and a molecular weight of 299.24 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
PubChem CID22112759
Molecular FormulaC14H9N3O5
Molecular Weight299.24 g/mol
Exact Mass299.05
IUPAC Name1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(C(=O)O)cc2)c(=O)c1C#N
InChIInChI=1S/C14H9N3O5/c1-7-10(6-15)12(18)17(16-11(7)14(21)22)9-4-2-8(3-5-9)13(19)20/h2-5H,1H3,(H,19,20)(H,21,22)
InChIKeyUWIJVUSMQUHDEN-UHFFFAOYSA-N
XLogP0.81
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-[[5-cyano-4-methyl-1-(4-methylphenyl)-6-oxopyridazine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 126071603
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate
CID 71238561
5-cyano-1-(4-fluorophenyl)-4-[(Z)-2-(4-methoxycarbonylphenyl)ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126208321
1-(4-bromophenyl)-4-methyl-6-oxopyridazine-3,5-dicarbonitrile
CID 593406
5-cyano-1-(4-methoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methyl-6-oxopyridazine-3-carboxamide
CID 126073396
6-ethylsulfonyl-5-methyl-3-oxo-2-phenylpyridazine-4-carbonitrile
CID 22112754
4-[(Z)-2-(3-bromophenyl)ethenyl]-5-cyano-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126202814
1-(4-chlorophenyl)-5-cyano-4-[(Z)-2-[4-(dimethylamino)phenyl]ethenyl]-6-oxopyridazine-3-carboxylic acid
CID 126211328
5-cyano-4-[(Z)-2-(4-fluorophenyl)ethenyl]-1-(4-methoxyphenyl)-6-oxopyridazine-3-carboxylic acid
CID 126213193
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxo-N-(pyridin-4-ylmethylideneamino)pyridazine-3-carboxamide
CID 1280129
4-[(Z)-2-(2-chlorophenyl)ethenyl]-5-cyano-6-oxo-1-phenylpyridazine-3-carboxylic acid
CID 126202121

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid (CID 22112759) is 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(C(=O)O)cc2)c(=O)c1C#N.
What is the InChIKey of 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is UWIJVUSMQUHDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O5/c1-7-10(6-15)12(18)17(16-11(7)14(21)22)9-4-2-8(3-5-9)13(19)20/h2-5H,1H3,(H,19,20)(H,21,22).
What are the key properties of 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid?
1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 299.24 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 22112759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).